Tayebeh Hosseinnejad
Alzahra University, Iran
Title: Computational modeling of Cu@furfural imine-decorated halloysites as the efficient catalyst in regioselective synthesis of triazoles
Biography
Biography: Tayebeh Hosseinnejad
Abstract
Halloysite nanotubes (HNTs), with general formula of (Al2(OH)4Si2O5.2H2O) possess high surface area, tubular morphology and high mechanical strength. In HNTs a monolayer of water separates the unite layers in HNTs. Moreover, the exterior and interior surfaces of HNTs are chemically different. Tetrahedral SiO4 groups are located in the outer surface while the octahedral gibbsite Al(OH)3 sheet forms the inner surface. Recently, functionalization of the surface of HNTs and immobilization of metal nano particles are considered as a potent method for modification of the features of HNTs and expanding their applications specially as an effective catalyst in the selective synthesis of an specific isomer of pharmacetual compounds. In continuation of our attempt to introduce computational modeling of structural, electronic and thermochemical properties of heterogeneous nanocatalysts to design the regioselective synthesis of 1,2,3-triazoles as pharmacetual compounds, herein, we present a novel heterogeneous catalyst based on functionalization of HNTs with (3-chloropropyl) trimethoxysilan, thiosemicarbazide and furfural and incorporation of copper NPs. Considering the importance of understanding the surface chemical and physicochemical properties of functionalized HNTs, we investigated the computational modeling of regioselective synthesis of disubstituted 1,2,3-triazoles. Strictly speaking, we concentrated on the quantitative description of structural and electronic features of interactions between copper NPs and thiosemicarbazide functionalized HNTs modified with furfural (denoted as HNTs-T-F) via density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) approaches. Then, we applied our computational modeling in the design of reaction path so that it can be led to the synthesis of an specific isomer of disubstituted 1,2,3-triazoles as pharmacetual compounds.